[4-(piperazin-1-yl)phenyl]methanamine

• ChemBase ID: 273227
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: N1(c2ccc(cc2)CN)CCNCC1
• Canonical SMILES: NCc1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C11H17N3/c12-9-10-1-3-11(4-2-10)14-7-5-13-6-8-14/h1-4,13H,5-9,12H2
• InChIKey: AMMWIBNKEHSGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(piperazin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(piperazin-1-yl)phenyl]methanamine
• Synonyms: [4-(piperazin-1-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD06212972
• PubChem SID: 164329137
• PubChem CID: 52200776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.3328795
• LogD (pH = 7.4): -2.9793675
• Log P: 0.67112976
• Molar Refractivity: 59.7154 cm^3
• Polarizability: 23.02006 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.536

Product Information

• Purity: 95%